N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C22H20N6OS — CID 45498028

IUPACN-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C22H20N6OS/c29-22(19-14-18(25-26-19)20-7-4-12-30-20)23-16-6-3-5-15(13-16)17-8-9-21(27-24-17)28-10-1-2-11-28/h3-9,12-14H,1-2,10-11H2,(H,23,29)(H,25,26)
InChIKeySZKFEVKTJKJHJD-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.45
Rot. Bonds5

About N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 45498028) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID45498028
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC NameN-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C22H20N6OS/c29-22(19-14-18(25-26-19)20-7-4-12-30-20)23-16-6-3-5-15(13-16)17-8-9-21(27-24-17)28-10-1-2-11-28/h3-9,12-14H,1-2,10-11H2,(H,23,29)(H,25,26)
InChIKeySZKFEVKTJKJHJD-UHFFFAOYSA-N
XLogP4.45
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 45498028) is N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(Nc1cccc(-c2ccc(N3CCCC3)nn2)c1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is SZKFEVKTJKJHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6OS/c29-22(19-14-18(25-26-19)20-7-4-12-30-20)23-16-6-3-5-15(13-16)17-8-9-21(27-24-17)28-10-1-2-11-28/h3-9,12-14H,1-2,10-11H2,(H,23,29)(H,25,26).
What are the key properties of N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 45498028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).